2015-Sustainable Industrial Processing Summit
SIPS 2015 Volume 7: Ionic Liquids & Energy Production
| Editors: | Kongoli F, Gaune-Escard M, Mauntz M, Rubinstein J, Dodds H.L. |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2015 |
| Pages: | 310 pages |
| ISBN: | 978-1-987820-30-0 |
| ISSN: | 2291-1227 (Metals and Materials Processing in a Clean Environment Series) |
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Nanoclusters of ZnCl2: On pursuit of the liquid structure
Zehra Akdeniz1;1PIRI REIS UNIVERSITY, Istanbul, Turkey;
Type of Paper: Regular
Id Paper: 192
Topic: 13
Abstract:
Potential modeling studies on ionic liquids using local structure analysis have an important role in understanding the liquid structure. The ultimate target of these studies is to find a good potential for Molecular Dynamics (MD) simulations that can be transferable between different systems. MD simulation studies, which employ two-body interionic polarizable potentials obtained by experimental data fitting, give successful structural and spectral results with real systems. However, in certain cases where two-body interactions are inadequate to fully describe the system properties; ab initio or density functional theory (DFT) calculations might be very helpful in the local structure analysis part of the potential modeling studies.
In the present study, structure of the (ZnCl2)n clusters, where n=1-9, were investigated using DFT methodology. The distorted tetrahedral coordination of group-2B metal atom by halogens was also under pursuit for a better understanding of the liquid structure. The convergent of the Cl-Cl/Zn-Cl bond lengths towards the magic value 1.63 were investigated within the calculations. Chemical reactivity indices such as global and local hardness and softness and fukui functions were employed to predict the larger cluster properties.